Table 3.
The energy contributions for the protein-ligand complexes based on the MM-PBSA computations.
| Name | Electrostatic Energy (kJ/mol) |
Van Der Waal Energy (kJ/mol) |
Polar solvation Energy (kJ/mol) |
Non-Polar Solvation Energy (kJ/mol) |
Binding Energy (kJ/mol) |
|---|---|---|---|---|---|
| ZINC5733756 | −15.833 ± 16.423 | −118.111 ± 77.765 | 47.787 ± 28.117 | −9.689 ± 8.856 | −95.846 ± 74.930 |
| ZINC5519433 | −2.575 ± 7.169 | −222.685 ± 10.572 | 58.332 ± 15.055 | −18.194 ± 0.535 | −185.122 ± 21.347 |
| ZINC95486106 | 75.738 ± 77.290 | −86.044 ± 50.930 | 49.672 ± 75.935 | −8.747 ± 4.846 | 30.620 ± 42.755 |
| ZINC1691180 | −12.086 ± 5.07 | −180.593 ± 17.415 | 63.084 ± 16.371 | −16.413 ± 0.870 | −146.008 ± 17.297 |
| ZINC4520996 | 2.277 ± 5.466 | −203.698 ± 17.665 | 66.835 ± 11.789 | −16.976 ± 0.738 | −151.561 ± 22.622 |
| SB 202190 | −2.041 ± 3.990 | −209.281 ± 15.503 | 63.370 ± 16.798 | 18.417 ± 0.895 | −166.369 ± 19.355 |
| SB 203580 | −5.094 ± 3.533 | −280.578 ± 10.532 | 70.328 ± 22.075 | −20.831 ± 1.546 | −236.175 ± 26.555 |